4-bromo-4-methoxyimino-3-oxobutanoic acid

C5H6BrNO4 — CID 90773102

IUPAC4-bromo-4-methoxyimino-3-oxobutanoic acid
SMILESCON=C(Br)C(=O)CC(=O)O
InChIInChI=1S/C5H6BrNO4/c1-11-7-5(6)3(8)2-4(9)10/h2H2,1H3,(H,9,10)
InChIKeyJYUULLXFXLHOGD-UHFFFAOYSA-N
MW224.01 g/mol
LogP0.38
Rot. Bonds4

About 4-bromo-4-methoxyimino-3-oxobutanoic acid

4-bromo-4-methoxyimino-3-oxobutanoic acid (PubChem CID 90773102) has the molecular formula C5H6BrNO4 and a molecular weight of 224.01 g/mol. Its IUPAC name is 4-bromo-4-methoxyimino-3-oxobutanoic acid.

Molecular Properties

Compound Name4-bromo-4-methoxyimino-3-oxobutanoic acid
PubChem CID90773102
Molecular FormulaC5H6BrNO4
Molecular Weight224.01 g/mol
Exact Mass222.95
IUPAC Name4-bromo-4-methoxyimino-3-oxobutanoic acid
SMILESCON=C(Br)C(=O)CC(=O)O
InChIInChI=1S/C5H6BrNO4/c1-11-7-5(6)3(8)2-4(9)10/h2H2,1H3,(H,9,10)
InChIKeyJYUULLXFXLHOGD-UHFFFAOYSA-N
XLogP0.38
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.01
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-6-methoxyimino-3-oxohexanoic acid
CID 174259125
acetic acid;3-methoxy-3-oxopropanoic acid
CID 162325440
(3E)-3-methoxyiminohexane-2,5-dione
CID 59870699
CID 158744301
CID 158744301
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
methanol;propanedioic acid
CID 87156965
methyl 4-chloro-4-methoxyimino-3-oxobutanoate
CID 3017960
methyl 3-methoxyiminobutanoate
CID 72729968
CID 164988510
CID 164988510
azane;2-oxobutanedioic acid
CID 173216121
2-methoxyimino-3-oxohexanoic acid
CID 57203459
4-diazo-5-methoxy-3,5-dioxopentanoic acid
CID 137256579

Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-methoxyimino-3-oxobutanoic acid?
The IUPAC name of 4-bromo-4-methoxyimino-3-oxobutanoic acid (CID 90773102) is 4-bromo-4-methoxyimino-3-oxobutanoic acid.
What is the SMILES notation for 4-bromo-4-methoxyimino-3-oxobutanoic acid?
The canonical SMILES for 4-bromo-4-methoxyimino-3-oxobutanoic acid is CON=C(Br)C(=O)CC(=O)O.
What is the InChIKey of 4-bromo-4-methoxyimino-3-oxobutanoic acid?
The InChIKey is JYUULLXFXLHOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6BrNO4/c1-11-7-5(6)3(8)2-4(9)10/h2H2,1H3,(H,9,10).
What are the key properties of 4-bromo-4-methoxyimino-3-oxobutanoic acid?
4-bromo-4-methoxyimino-3-oxobutanoic acid has a molecular weight of 224.01 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-methoxyimino-3-oxobutanoic acid is sourced from PubChem (CID 90773102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).